5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide

C28H28ClN3O3 — CID 70409480

About 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide

5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (PubChem CID 70409480) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
• PubChem CID: 70409480
• Molecular Formula: C28H28ClN3O3
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.18
• IUPAC Name: 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide
• SMILES: CC(C)c1cc(NC(=O)N2CC(c3ccccc3)=C(c3ccc(Cl)cc3)N2)cc2c1OC(C)(C)O2
• InChI: InChI=1S/C28H28ClN3O3/c1-17(2)22-14-21(15-24-26(22)35-28(3,4)34-24)30-27(33)32-16-23(18-8-6-5-7-9-18)25(31-32)19-10-12-20(29)13-11-19/h5-15,17,31H,16H2,1-4H3,(H,30,33)
• InChIKey: LHALCSMCHKMPBF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide (CID 70409480) is 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is CC(C)c1cc(NC(=O)N2CC(c3ccccc3)=C(c3ccc(Cl)cc3)N2)cc2c1OC(C)(C)O2.

What is the InChIKey of 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

The InChIKey is LHALCSMCHKMPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-17(2)22-14-21(15-24-26(22)35-28(3,4)34-24)30-27(33)32-16-23(18-8-6-5-7-9-18)25(31-32)19-10-12-20(29)13-11-19/h5-15,17,31H,16H2,1-4H3,(H,30,33).

What are the key properties of 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide?

5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide has a molecular weight of 490.00 g/mol, XLogP of 6.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-(2,2-dimethyl-7-propan-2-yl-1,3-benzodioxol-5-yl)-4-phenyl-1,3-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 70409480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).